(2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C28H33N3O2 — CID 171834107

IUPAC(2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1ccc(C(=O)N2CC3(CC(N4CCC(c5c[nH]c6ccc(C)cc56)CC4)C3)C2)c(O)c1
InChIInChI=1S/C28H33N3O2/c1-18-4-6-25-23(11-18)24(15-29-25)20-7-9-30(10-8-20)21-13-28(14-21)16-31(17-28)27(33)22-5-3-19(2)12-26(22)32/h3-6,11-12,15,20-21,29,32H,7-10,13-14,16-17H2,1-2H3
InChIKeyLRKWKPYNFVLMCW-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.97
Rot. Bonds3

About (2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

(2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 171834107) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID171834107
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1ccc(C(=O)N2CC3(CC(N4CCC(c5c[nH]c6ccc(C)cc56)CC4)C3)C2)c(O)c1
InChIInChI=1S/C28H33N3O2/c1-18-4-6-25-23(11-18)24(15-29-25)20-7-9-30(10-8-20)21-13-28(14-21)16-31(17-28)27(33)22-5-3-19(2)12-26(22)32/h3-6,11-12,15,20-21,29,32H,7-10,13-14,16-17H2,1-2H3
InChIKeyLRKWKPYNFVLMCW-UHFFFAOYSA-N
XLogP4.97
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of (2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 171834107) is (2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for (2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for (2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is Cc1ccc(C(=O)N2CC3(CC(N4CCC(c5c[nH]c6ccc(C)cc56)CC4)C3)C2)c(O)c1.
What is the InChIKey of (2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is LRKWKPYNFVLMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-18-4-6-25-23(11-18)24(15-29-25)20-7-9-30(10-8-20)21-13-28(14-21)16-31(17-28)27(33)22-5-3-19(2)12-26(22)32/h3-6,11-12,15,20-21,29,32H,7-10,13-14,16-17H2,1-2H3.
What are the key properties of (2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
(2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 443.59 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methylphenyl)-[6-[4-(5-methyl-1H-indol-3-yl)piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 171834107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).